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Molecule
Tetrahydro-1H-Cyclopenta[1,2-C:3,4-C′]Difuran-1,3,4,6(3Ah)-Tetrone
CAS: 6053-68-5 · C9H6O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6053-68-5
- Molecular Formula
- C9H6O6
- Molecular Mass
- 210.14 g/mol
Identifiers
CAS Registry Number
6053-68-5
SMILES
O=C1OC(=O)C2C1CC1C(=O)OC(=O)C12
InChI Key
NLWBEORDOPDUPM-UHFFFAOYSA-N
InChI
InChI=1S/C9H6O6/c10-6-2-1-3-5(4(2)8(12)14-6)9(13)15-7(3)11/h2-5H,1H2
Names and Synonyms
- Tetrahydro-1H-Cyclopenta[1,2-C:3,4-C′]Difuran-1,3,4,6(3Ah)-Tetrone Synonym
- 1H-Cyclopenta[1,2-c:3,4-c′]difuran-1,3,4,6(3aH)-tetrone, tetrahydro- Synonym
- 1,2,3,4-Cyclopentanetetracarboxylic 1,2:3,4-dianhydride Synonym
- Tetrahydro-1H-cyclopenta[1,2-c:3,4-c′]difuran-1,3,4,6(3aH)-tetrone Synonym
- 1,2,3,4-Cyclopentanetetracarboxylic acid dianhydride Synonym
- 1,2,3,4-Cyclopentanetetracarboxylic dianhydride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.14 g/mol | CAS Common Chemistry |
| 210.14099999999996 g/mol | RDKit | |
| 210.141 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(=O)C2C1CC3C(=O)OC(=O)C32 | CAS Common Chemistry |
| InChI | InChI=1S/C9H6O6/c10-6-2-1-3-5(4(2)8(12)14-6)9(13)15-7(3)11/h2-5H,1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NLWBEORDOPDUPM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Tetrahydro-1H-cyclopenta[1,2-c:3,4-c′]difuran-1,3,4,6(3aH)-tetrone | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 86.74000000000001 Ų | RDKit |
| 86.74 Ų | RDKit | |
| LogP | -0.9783000000000002 | RDKit |
| -0.9783 | RDKit | |
| Molar Refractivity | 40.77500000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 210.016437912 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 210.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H6O6.
